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2-(Trifluoromethyl)Pyrimidine
CAS: 116470-67-8 | C5H3F3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116470-67-8
Molecular Formula:
C5H3F3N2
Molecular Weight:
148.08700000000002 g/mol
Names and Synonyms:
2-(Trifluoromethyl)Pyrimidine
2-(Trifluoromethyl)pyrimidine
Pyrimidine, 2-(trifluoromethyl)-
Identifiers:
SMILES:
FC(F)(F)c1ncccn1
InChI:
InChI=1S/C5H3F3N2/c6-5(7,8)4-9-2-1-3-10-4/h1-3H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.08700000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.024832756 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 25.78 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4953999999999996 | RDKit |
| molecular_mass | 148.09 g/mol | Legacy Database |
| cas-canonical-smile | FC(F)(F)C1=NC=CC=N1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H3F3N2/c6-5(7,8)4-9-2-1-3-10-4/h1-3H None | Legacy Database |
| cas-inchi-key | InChIKey=BQDJLAWUTBCDHK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-(Trifluoromethyl)pyrimidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.033999999999995 | RDKit |
